2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid

C16H18F3N3O4 — CID 21003476

IUPAC2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
SMILESCCCC(Nc1nc(C(F)(F)F)nc2cc(OC)c(OC)cc12)C(=O)O
InChIInChI=1S/C16H18F3N3O4/c1-4-5-9(14(23)24)20-13-8-6-11(25-2)12(26-3)7-10(8)21-15(22-13)16(17,18)19/h6-7,9H,4-5H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyREKOHTZVHCJFOS-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.33
Rot. Bonds7

About 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid

2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid (PubChem CID 21003476) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
PubChem CID21003476
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid
SMILESCCCC(Nc1nc(C(F)(F)F)nc2cc(OC)c(OC)cc12)C(=O)O
InChIInChI=1S/C16H18F3N3O4/c1-4-5-9(14(23)24)20-13-8-6-11(25-2)12(26-3)7-10(8)21-15(22-13)16(17,18)19/h6-7,9H,4-5H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyREKOHTZVHCJFOS-UHFFFAOYSA-N
XLogP3.33
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
CID 21003737
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
N-tert-butyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003434
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-methylpropan-1-ol
CID 110433148
2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 21003561
N-benzyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003392
2-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-3-phenylpropanoic acid
CID 22693097
4-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-hydroxybenzoic acid
CID 21003513
2-[[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003630
N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003443
methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate
CID 21003552

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid?
The IUPAC name of 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid (CID 21003476) is 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid.
What is the SMILES notation for 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid?
The canonical SMILES for 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid is CCCC(Nc1nc(C(F)(F)F)nc2cc(OC)c(OC)cc12)C(=O)O.
What is the InChIKey of 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid?
The InChIKey is REKOHTZVHCJFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-4-5-9(14(23)24)20-13-8-6-11(25-2)12(26-3)7-10(8)21-15(22-13)16(17,18)19/h6-7,9H,4-5H2,1-3H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid?
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid has a molecular weight of 373.33 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]pentanoic acid is sourced from PubChem (CID 21003476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).